GENERAL INFO

Title: 000114844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 26 N 2 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -845.078467247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4188 -1.3976 2.5132 3.7577

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6459 -103.6769 -115.9144 -8.0861 -6.4722 6.7564

JOB |

Energies

Energy Value Units
SCF Done: -845.078458617 Eh
Zero-point correction 0.380351 Eh
Thermal correction to Energy 0.403906 Eh
Thermal correction to Enthalpy 0.404850 Eh
Thermal correction to Gibbs Free Energy 0.323114 Eh
Sum of electronic and zero-point Energies -844.698107 Eh
Sum of electronic and thermal Energies -844.674552 Eh
Sum of electronic and thermal Enthalpies -844.673608 Eh
Sum of electronic and thermal Free Energies -844.755345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4405 1.3737 2.5056 3.7578

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6875 -103.8324 -116.1649 -7.9796 6.8100 -6.7993

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